4-[(7,9-difluoro-2-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-5-yl)methyl]-N-hydroxybenzamide

C20H19F2N3O2 — CID 71585548

IUPAC4-[(7,9-difluoro-2-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-5-yl)methyl]-N-hydroxybenzamide
SMILESCN1CCc2c(Cc3ccc(C(=O)NO)cc3)c3cc(F)cc(F)c3n2C1
InChIInChI=1S/C20H19F2N3O2/c1-24-7-6-18-15(8-12-2-4-13(5-3-12)20(26)23-27)16-9-14(21)10-17(22)19(16)25(18)11-24/h2-5,9-10,27H,6-8,11H2,1H3,(H,23,26)
InChIKeyGUNPKRHQCCJCMD-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.07
Rot. Bonds3

About 4-[(7,9-difluoro-2-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-5-yl)methyl]-N-hydroxybenzamide

4-[(7,9-difluoro-2-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-5-yl)methyl]-N-hydroxybenzamide (PubChem CID 71585548) has the molecular formula C20H19F2N3O2 and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-[(7,9-difluoro-2-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-5-yl)methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[(7,9-difluoro-2-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-5-yl)methyl]-N-hydroxybenzamide
PubChem CID71585548
Molecular FormulaC20H19F2N3O2
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name4-[(7,9-difluoro-2-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-5-yl)methyl]-N-hydroxybenzamide
SMILESCN1CCc2c(Cc3ccc(C(=O)NO)cc3)c3cc(F)cc(F)c3n2C1
InChIInChI=1S/C20H19F2N3O2/c1-24-7-6-18-15(8-12-2-4-13(5-3-12)20(26)23-27)16-9-14(21)10-17(22)19(16)25(18)11-24/h2-5,9-10,27H,6-8,11H2,1H3,(H,23,26)
InChIKeyGUNPKRHQCCJCMD-UHFFFAOYSA-N
XLogP3.07
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[5-fluoro-1-[2-(4-fluoropiperidin-1-yl)ethyl]-2-methylindol-3-yl]methyl]-N-hydroxybenzamide
CID 118211667
N-hydroxy-4-[[2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methyl]benzamide
CID 118211713
ethane;4-ethyl-N-hydroxybenzamide
CID 142831550
1-fluoro-2-hydroperoxyethyne;N-hydroxy-4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzamide
CID 53394750
4-[[1-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethyl]-2-methylindol-3-yl]methyl]-N-hydroxybenzamide
CID 118211852
4-[(8-chloro-6-fluoro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-10-yl)sulfanyl]-N-hydroxybenzamide
CID 71585346
4-[[1-[3-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]propyl]-2-methylindol-3-yl]methyl]-N-hydroxybenzamide
CID 118212106
4-[[6-fluoro-3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-4-oxo-2,3-dihydro-1H-carbazol-9-yl]methyl]-N-hydroxybenzamide
CID 71526559
4-[[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]methyl]-N-hydroxybenzamide
CID 171344502
N-hydroxy-4-[[1-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzamide
CID 118212164
2-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]piperidine-1-carboxamide
CID 154250205
4-(2-azaspiro[5.5]undecan-2-ylmethyl)-3-fluoro-N-hydroxybenzamide
CID 155598336

Frequently Asked Questions

What is the IUPAC name of 4-[(7,9-difluoro-2-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-5-yl)methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[(7,9-difluoro-2-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-5-yl)methyl]-N-hydroxybenzamide (CID 71585548) is 4-[(7,9-difluoro-2-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-5-yl)methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[(7,9-difluoro-2-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-5-yl)methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[(7,9-difluoro-2-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-5-yl)methyl]-N-hydroxybenzamide is CN1CCc2c(Cc3ccc(C(=O)NO)cc3)c3cc(F)cc(F)c3n2C1.
What is the InChIKey of 4-[(7,9-difluoro-2-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-5-yl)methyl]-N-hydroxybenzamide?
The InChIKey is GUNPKRHQCCJCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O2/c1-24-7-6-18-15(8-12-2-4-13(5-3-12)20(26)23-27)16-9-14(21)10-17(22)19(16)25(18)11-24/h2-5,9-10,27H,6-8,11H2,1H3,(H,23,26).
What are the key properties of 4-[(7,9-difluoro-2-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-5-yl)methyl]-N-hydroxybenzamide?
4-[(7,9-difluoro-2-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-5-yl)methyl]-N-hydroxybenzamide has a molecular weight of 371.39 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,9-difluoro-2-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-5-yl)methyl]-N-hydroxybenzamide is sourced from PubChem (CID 71585548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).